5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methoxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrimidin-2-amine

C28H34Cl2N4O3 — CID 90164024

IUPAC5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methoxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrimidin-2-amine
SMILESCOc1cc(C2CCN(C(C)C)CC2)ccc1Nc1ncc(OCc2c(Cl)c(C)cc(OC)c2Cl)cn1
InChIInChI=1S/C28H34Cl2N4O3/c1-17(2)34-10-8-19(9-11-34)20-6-7-23(24(13-20)35-4)33-28-31-14-21(15-32-28)37-16-22-26(29)18(3)12-25(36-5)27(22)30/h6-7,12-15,17,19H,8-11,16H2,1-5H3,(H,31,32,33)
InChIKeyFSRZRQQVRQISKP-UHFFFAOYSA-N
MW545.51 g/mol
LogP7.02
Rot. Bonds9

About 5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methoxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrimidin-2-amine

5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methoxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrimidin-2-amine (PubChem CID 90164024) has the molecular formula C28H34Cl2N4O3 and a molecular weight of 545.51 g/mol. Its IUPAC name is 5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methoxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methoxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrimidin-2-amine
PubChem CID90164024
Molecular FormulaC28H34Cl2N4O3
Molecular Weight545.51 g/mol
Exact Mass544.20
IUPAC Name5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methoxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrimidin-2-amine
SMILESCOc1cc(C2CCN(C(C)C)CC2)ccc1Nc1ncc(OCc2c(Cl)c(C)cc(OC)c2Cl)cn1
InChIInChI=1S/C28H34Cl2N4O3/c1-17(2)34-10-8-19(9-11-34)20-6-7-23(24(13-20)35-4)33-28-31-14-21(15-32-28)37-16-22-26(29)18(3)12-25(36-5)27(22)30/h6-7,12-15,17,19H,8-11,16H2,1-5H3,(H,31,32,33)
InChIKeyFSRZRQQVRQISKP-UHFFFAOYSA-N
XLogP7.02
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.51
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methoxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methoxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrimidin-2-amine (CID 90164024) is 5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methoxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methoxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methoxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrimidin-2-amine is COc1cc(C2CCN(C(C)C)CC2)ccc1Nc1ncc(OCc2c(Cl)c(C)cc(OC)c2Cl)cn1.
What is the InChIKey of 5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methoxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrimidin-2-amine?
The InChIKey is FSRZRQQVRQISKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N4O3/c1-17(2)34-10-8-19(9-11-34)20-6-7-23(24(13-20)35-4)33-28-31-14-21(15-32-28)37-16-22-26(29)18(3)12-25(36-5)27(22)30/h6-7,12-15,17,19H,8-11,16H2,1-5H3,(H,31,32,33).
What are the key properties of 5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methoxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrimidin-2-amine?
5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methoxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrimidin-2-amine has a molecular weight of 545.51 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methoxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 90164024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).